data_AVS_bmrb_pdb_report_11082
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11082
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Comp_overall_assignment_score
_AVS_analysis.Comp_typing_score
_AVS_analysis.Comp_SRO_score
_AVS_analysis.Comp_1H_shifts_analysis_status
_AVS_analysis.Comp_13C_shifts_analysis_status
_AVS_analysis.Comp_15N_shifts_analysis_status
_AVS_analysis.SRO_rule_break
_AVS_analysis.SRO_rule_break_probability
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 20 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11082 1
1 1 2 12 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11082 1
1 1 2 12 ARG . . . . . . "HD3 > HB3" 0.9958 11082 1
1 1 2 12 ARG . . . . . . "HD3 > HG2" 0.9974 11082 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Atom_ID
_AVS_analysis.Observed_chem_shift
_AVS_analysis.Observed_chem_shift_typing
_AVS_analysis.Stat_chem_shift_expected
_AVS_analysis.Stat_chem_shift_std
_AVS_analysis.Stat_chem_shift_chi_sqr
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 20 PHE C 174.652 . 175.49 2.13 6.9400e-01 11082 1
1 1 1 20 PHE CA 55.876 . 58.25 2.73 3.8452e-01 11082 1
1 1 1 20 PHE CB 40.173 . 39.95 2.04 9.1295e-01 11082 1
1 1 1 20 PHE CD1 133.497 . 131.38 1.38 1.2502e-01 11082 1
1 1 1 20 PHE CD2 133.497 . 131.33 1.48 1.4314e-01 11082 1
1 1 1 20 PHE CE1 133.405 A 130.48 1.29 2.3363e-02 11082 1
1 1 1 20 PHE CE2 133.405 A 130.6 0.97 3.8310e-03 11082 1
1 1 1 20 PHE H 8.904 . 8.42 0.74 5.1308e-01 11082 1
1 1 1 20 PHE HA 4.707 . 4.62 0.58 8.8076e-01 11082 1
1 1 1 20 PHE HB2 3.473 . 2.99 0.37 1.9175e-01 11082 1
1 1 1 20 PHE HB3 2.777 . 2.97 0.38 6.1153e-01 11082 1
1 1 1 20 PHE HD1 6.688 . 6.91 0.82 7.8660e-01 11082 1
1 1 1 20 PHE HD2 6.688 . 6.89 0.86 8.1430e-01 11082 1
1 1 1 20 PHE HE1 7.247 . 6.95 0.82 7.1721e-01 11082 1
1 1 1 20 PHE HE2 7.247 . 6.94 0.86 7.2111e-01 11082 1
1 1 1 20 PHE N 121.901 . 120.69 4.18 7.7204e-01 11082 1
1 1 2 12 ARG C 177.082 . 176.49 2.16 7.8403e-01 11082 1
1 1 2 12 ARG CA 54.903 . 56.95 2.41 3.9567e-01 11082 1
1 1 2 12 ARG CB 30.190 . 30.66 1.77 7.9060e-01 11082 1
1 1 2 12 ARG CG 24.437 . 27.31 1.65 8.1646e-02 11082 1
1 1 2 12 ARG CD 40.634 . 43.1 1.1 2.4973e-02 11082 1
1 1 2 12 ARG H 8.634 . 8.24 0.6 5.1140e-01 11082 1
1 1 2 12 ARG HA 4.060 . 4.27 0.44 6.3317e-01 11082 1
1 1 2 12 ARG HB2 1.361 . 1.79 0.28 1.2549e-01 11082 1
1 1 2 12 ARG HB3 1.020 . 1.78 0.28 6.6419e-03 11082 1
1 1 2 12 ARG HG2 0.581 S 1.58 0.27 2.1560e-04 11082 1
1 1 2 12 ARG HG3 -0.057 S 1.58 0.27 1.3364e-09 11082 1
1 1 2 12 ARG HD2 1.534 S 3.13 0.23 3.9452e-12 11082 1
1 1 2 12 ARG HD3 0.468 A 3.13 0.22 1.0561e-33 11082 1
1 1 2 12 ARG HE 7.799 . 7.32 0.52 3.5697e-01 11082 1
1 1 2 12 ARG HH11 9.647 A 6.74 0.31 6.7607e-21 11082 1
1 1 2 12 ARG HH12 6.420 . 6.75 0.32 3.0242e-01 11082 1
1 1 2 12 ARG HH21 9.663 A 6.72 0.32 3.6851e-20 11082 1
1 1 2 12 ARG HH22 6.420 . 6.72 0.33 3.6330e-01 11082 1
1 1 2 12 ARG N 125.800 . 120.61 3.9 1.8326e-01 11082 1
1 1 2 12 ARG NE 82.181 . 89.8 12.83 5.5262e-01 11082 1
1 1 2 12 ARG NH1 76.808 . 74.78 11.38 8.5856e-01 11082 1
1 1 2 12 ARG NH2 75.327 . 75.84 11.44 9.6423e-01 11082 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.PRTL_comp_type
_AVS_analysis.PRTL_probability_score
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 20 PHE CYS 0.87 11082 1
1 1 1 20 PHE PHE 0.09 11082 1
1 1 1 20 PHE TYR 0.02 11082 1
1 1 2 12 ARG CYS 0.49 11082 1
1 1 2 12 ARG LYS 0.39 11082 1
1 1 2 12 ARG LEU 0.05 11082 1
1 1 2 12 ARG ARG 0.04 11082 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11082
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 1.4
_Software.Details
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 11082 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11082 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11082 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11082
_Citation.ID 2
_Citation.Class citation
_Citation.PubMed_ID 14872126
_Citation.Full_citation
;
Moseley HN, Sahota G, Montelione GT., Assignment validation software suite
for the evaluation and presentation of protein resonance assignment data.
J Biomol NMR. 28, 341-55 (2004)
;
_Citation.Status published
_Citation.Type journal
save_